ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate

C21H18O3S — CID 164684433

IUPACethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(-c2ccc(C)cc2)cc1=O
InChIInChI=1S/C21H18O3S/c1-3-24-21(23)19-17(22)13-18(15-11-9-14(2)10-12-15)25-20(19)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyOOFNPXQYAKKPCH-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.93
Rot. Bonds4

About ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate

ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate (PubChem CID 164684433) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
PubChem CID164684433
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Nameethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(-c2ccc(C)cc2)cc1=O
InChIInChI=1S/C21H18O3S/c1-3-24-21(23)19-17(22)13-18(15-11-9-14(2)10-12-15)25-20(19)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyOOFNPXQYAKKPCH-UHFFFAOYSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2Z)-2-[(4-methylphenyl)methylidene]-3-oxobutanoate
CID 5388606
Ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164684434
Ethyl 2-acetyl-3,3-bis(benzylthio)acrylate
CID 3791082
1-(Isopropoxy(2-oxo-4-phenyl-7,8-dihydro-2H,6H-1,5-dithiocin-3-yl)methylene)-3-phenyl-2-propenyl acetate
CID 5469263
Propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 57198329
[(E)-2-benzylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 3-oxobutanoate
CID 141539490
ethyl (2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]butanoate
CID 5388607
Ethyl 2-acetyl-3-[1,1'-biphenyl]-4-ylacrylate
CID 5920485
ethyl (2E)-2-[(4-methylphenyl)methylidene]-3-oxobutanoate
CID 6150871
3,3-Diphenylprop-2-enyl 3-oxobutanoate
CID 12031418
Dimethyl 3,6-diphenyl-1,4-dithiine-2,5-dicarboxylate
CID 15584393
methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate
CID 25015876

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
The IUPAC name of ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate (CID 164684433) is ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
The canonical SMILES for ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)sc(-c2ccc(C)cc2)cc1=O.
What is the InChIKey of ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
The InChIKey is OOFNPXQYAKKPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-3-24-21(23)19-17(22)13-18(15-11-9-14(2)10-12-15)25-20(19)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate is sourced from PubChem (CID 164684433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).